Orca 5.0.3 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 5s2p1d 7s7p6d2f1g 5s3p2d1f 5s3p2d1f 3s2p1d 6s4p3d2f1g 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 1 Ag ECP Def2-ECP 55 Ag 1 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CCC3C3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s10s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method Hartree-Fock(GTOs) IntName CBG_Ag_50 HFTyp RHF Charge 1 Mult 1 NEL 192 Dim 1217 ENuc 2467.5521314793 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolErr 1.000e-08 Smallest eigenvalue 5.216e-06 Time for diagonalization 0.195 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.112 sec Total time needed 0.311 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 47 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CCC3C3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s10s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF NormalPNO maxcore 3400 pal nprocs 8 392.09169999999983 AuxInfo=1/0/N:18,22,23,19,7,5,3,17,20,15,4,16,9,10,11,21,14,6,8,12,13,1,2;56/E:(2,3)(14,15)(20,21)(22,23);/CRV:9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3;/rA:56OOCCCC3CC3CCC3C3C3C3CC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHAg/rB:;;s3;s3;s4;s5;;s8;s6;s6;s1s8s10;s2s8s11;;s14;s9s14;s15;s7;s14;s17;s20;s21;s21;s3;s3;s4;s4;s5;s5;s7;s7;s9;s9;s10;s11;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s2;s22;s22;s22;s23;s23;s23;s10s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1109.87228991 2467.55213148 -3577.42442139 -6458.64118897 2881.21676759 -2129.63498494 1019.76269504 2.08836330 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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195.3630 196.0593 196.6466 197.3391 198.0815 198.7168 204.0084 204.3211 214.4242 214.6777 216.3824 217.7997 646.9779 648.1483 649.4775 654.6968 657.7874 658.5461 660.8825 661.3989 663.1134 664.2862 664.8122 665.6056 666.3229 667.0455 668.0275 669.0755 669.2503 672.2551 675.2686 675.5604 678.3974 946.5710 1242.5093 1243.7557 3031.4410 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag -0.382898 -0.384780 -0.108515 -0.132805 -0.074979 -0.154840 -0.065807 0.011034 -0.090260 -0.032618 -0.065767 0.168490 0.208475 -0.088328 -0.094635 -0.115855 -0.131761 -0.196248 -0.220037 -0.196628 0.114089 -0.179482 -0.202412 0.052564 0.078204 0.067535 0.094195 0.041310 0.053093 0.058760 0.040359 0.114860 0.123654 0.196716 0.087755 0.075995 0.100748 0.076390 0.108636 0.081980 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ag 8.3829 8.3848 6.1085 6.1328 6.0750 6.1548 6.0658 5.9890 6.0903 6.0326 6.0658 5.8315 5.7915 6.0883 6.0946 6.1159 6.1318 6.1962 6.2200 6.1966 5.8859 6.1795 6.2024 0.9474 0.9218 0.9325 0.9058 0.9587 0.9469 0.9412 0.9596 0.8851 0.8763 0.8033 0.9122 0.9240 0.8993 0.9236 0.8914 0.9180 0.9494 0.9528 0.9204 0.8997 0.9667 0.8884 0.8641 0.7574 0.7678 0.8882 0.9257 0.9215 0.9139 0.8833 0.9218 18.6151 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 19.0000 -0.3829 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1.0111 1.0160 1.0074 1.0174 0.9928 1.0101 1.0194 1.0073 1.0227 1.0057 1.0030 1.0047 1.0022 1.0087 1.0140 1.0022 1.0037 1.0257 1.0069 1.0141 0.9991 1.0075 1.0065 1.0063 1.0000 1.0022 1.2591 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1016 0.9672 1.0716 0.9796 0.9471 0.9292 1.0217 1.0163 0.9027 1.0278 1.0365 0.9448 1.0096 1.0155 1.1050 1.5335 0.9352 1.0229 1.0226 0.8305 1.3686 1.3666 0.8436 1.0677 1.0165 1.2204 0.9654 0.3043 1.4190 0.9732 0.1233 0.9307 1.8798 0.9245 0.8959 1.0333 1.0245 1.0207 0.9743 1.0000 1.0332 1.0040 1.0059 1.0100 1.0121 1.0056 1.0134 1.4640 1.0204 0.3374 0.9731 0.9818 0.2926 0.9901 1.0056 1.0037 1.0053 0.9921 1.0081 0 11 0 47 1 12 1 48 2 3 2 4 2 23 2 24 3 5 3 25 3 26 4 6 4 27 4 28 5 9 5 10 6 17 6 29 6 30 7 8 7 11 7 12 8 15 8 31 8 32 9 11 9 33 9 55 10 12 10 34 11 55 13 14 13 15 13 18 14 16 14 35 14 36 15 37 16 19 16 38 16 39 17 40 17 41 17 42 18 43 18 44 18 45 19 20 19 46 19 55 20 21 20 22 20 55 21 49 21 50 21 51 22 52 22 53 22 54 -1109.872289911 -1114.646608204 0.009793430 DLPNO BASED -0.193663893 -4.967982185 -1114.646608204 -1114.840272096 -1114.840272096195 -76.84960 78.07726 1.22765 48.35202 -48.72081 -0.36879 5.52316 -6.61757 -1.09441 1.68549 4.28417